2-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-1,3-dithiane

C18H28O2S2 — CID 10688546

IUPAC2-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-1,3-dithiane
SMILESCC[C@H](C)[C@@H](CC1SCCCS1)OCc1ccc(OC)cc1
InChIInChI=1S/C18H28O2S2/c1-4-14(2)17(12-18-21-10-5-11-22-18)20-13-15-6-8-16(19-3)9-7-15/h6-9,14,17-18H,4-5,10-13H2,1-3H3/t14-,17+/m0/s1
InChIKeyVCCNUJQKJWLROO-WMLDXEAASA-N
MW340.55 g/mol
LogP5.21
Rot. Bonds8

About 2-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-1,3-dithiane

2-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-1,3-dithiane (PubChem CID 10688546) has the molecular formula C18H28O2S2 and a molecular weight of 340.55 g/mol. Its IUPAC name is 2-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-1,3-dithiane
PubChem CID10688546
Molecular FormulaC18H28O2S2
Molecular Weight340.55 g/mol
Exact Mass340.15
IUPAC Name2-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-1,3-dithiane
SMILESCC[C@H](C)[C@@H](CC1SCCCS1)OCc1ccc(OC)cc1
InChIInChI=1S/C18H28O2S2/c1-4-14(2)17(12-18-21-10-5-11-22-18)20-13-15-6-8-16(19-3)9-7-15/h6-9,14,17-18H,4-5,10-13H2,1-3H3/t14-,17+/m0/s1
InChIKeyVCCNUJQKJWLROO-WMLDXEAASA-N
XLogP5.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S,4S,5R)-5-(1,3-dithian-2-yl)-4-[(4-methoxyphenyl)methoxy]-3-methylhexane-1,2-diol
CID 14240503
(2R)-2-[(4-methoxyphenyl)methoxy]propanal
CID 11138009
1-[[(2S)-1-iodo-3-methylbutan-2-yl]oxymethyl]-4-methoxybenzene
CID 101441058
1-(1-bromoethoxymethyl)-4-methoxybenzene
CID 56989997
(E,4S)-4-[(4-methoxyphenyl)methoxy]pent-2-en-1-ol
CID 56926948
2-[(4-methoxyphenyl)methoxy]butan-1-ol
CID 146450943
methyl (13R,14S)-13-[(4-methoxyphenyl)methoxy]-14-methylhexadec-9-enoate
CID 156768302
(2S,3S,4S)-2,3-bis[(4-methoxyphenyl)methoxy]pentane-1,4-diol
CID 121460426
1-[[bis[(4-methoxyphenyl)methoxy]methoxy-[(4-methoxyphenyl)methoxy]methoxy]methyl]-4-methoxybenzene
CID 66849270
(E,3S,4R)-1-(1,3-dithian-2-yl)-5-[(4-methoxyphenyl)-diphenylmethoxy]-4-phenylmethoxypent-1-en-3-ol
CID 10579446
1-methoxy-4-(1-methylsulfanylethoxymethyl)benzene
CID 146253972
(2S)-2-[(4-methoxyphenyl)methoxy]propan-1-ol
CID 14373639

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-1,3-dithiane?
The IUPAC name of 2-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-1,3-dithiane (CID 10688546) is 2-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-1,3-dithiane.
What is the SMILES notation for 2-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-1,3-dithiane?
The canonical SMILES for 2-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-1,3-dithiane is CC[C@H](C)[C@@H](CC1SCCCS1)OCc1ccc(OC)cc1.
What is the InChIKey of 2-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-1,3-dithiane?
The InChIKey is VCCNUJQKJWLROO-WMLDXEAASA-N. The full InChI is InChI=1S/C18H28O2S2/c1-4-14(2)17(12-18-21-10-5-11-22-18)20-13-15-6-8-16(19-3)9-7-15/h6-9,14,17-18H,4-5,10-13H2,1-3H3/t14-,17+/m0/s1.
What are the key properties of 2-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-1,3-dithiane?
2-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-1,3-dithiane has a molecular weight of 340.55 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-1,3-dithiane is sourced from PubChem (CID 10688546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).