[3,5-bis(sulfanylmethoxy)phenoxy]methanethiol

C9H12O3S3 — CID 22937550

IUPAC[3,5-bis(sulfanylmethoxy)phenoxy]methanethiol
SMILESSCOc1cc(OCS)cc(OCS)c1
InChIInChI=1S/C9H12O3S3/c13-4-10-7-1-8(11-5-14)3-9(2-7)12-6-15/h1-3,13-15H,4-6H2
InChIKeyCYVANFZTHHKUSB-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.48
Rot. Bonds6

About [3,5-bis(sulfanylmethoxy)phenoxy]methanethiol

[3,5-bis(sulfanylmethoxy)phenoxy]methanethiol (PubChem CID 22937550) has the molecular formula C9H12O3S3 and a molecular weight of 264.39 g/mol. Its IUPAC name is [3,5-bis(sulfanylmethoxy)phenoxy]methanethiol.

Molecular Properties

Compound Name[3,5-bis(sulfanylmethoxy)phenoxy]methanethiol
PubChem CID22937550
Molecular FormulaC9H12O3S3
Molecular Weight264.39 g/mol
Exact Mass263.99
IUPAC Name[3,5-bis(sulfanylmethoxy)phenoxy]methanethiol
SMILESSCOc1cc(OCS)cc(OCS)c1
InChIInChI=1S/C9H12O3S3/c13-4-10-7-1-8(11-5-14)3-9(2-7)12-6-15/h1-3,13-15H,4-6H2
InChIKeyCYVANFZTHHKUSB-UHFFFAOYSA-N
XLogP2.48
TPSA27.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[3-(sulfanylmethoxy)phenoxy]methanethiol
CID 22238691
2-(3,5-dimethoxyphenoxy)ethanethiol;ethane
CID 144886217
1-bromo-3,5-diethoxybenzene
CID 150473293
1,3,5-tris(2-fluoroethoxy)benzene
CID 22164154
1,3,5-tributoxybenzene
CID 15933337
1,3-dimethoxy-5-(methoxymethoxy)benzene
CID 11194953
5-[4-[3,5-bis[4-(3,5-dihydroxyphenoxy)butoxy]phenoxy]butoxy]benzene-1,3-diol
CID 53305209
3,5-diethoxyaniline
CID 22605063
[3-[[3,5-bis[[3,5-bis(hydroxymethyl)phenyl]methoxy]phenoxy]methyl]-5-(hydroxymethyl)phenyl]methanol
CID 101251807
tris(3,5-diethoxyphenyl)phosphane
CID 22768293
5-[[3-[[3-[[3,5-bis[[3,5-bis[[3,5-bis[(3,5-dihydroxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenoxy]methyl]-5-[[3,5-bis[(3,5-dihydroxyphenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(3,5-dihydroxyphenyl)methoxy]phenoxy]methyl]benzene-1,3-diol
CID 58912216
3-(3-ethoxy-5-fluorophenyl)prop-2-ene-1-thiol
CID 169455447

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(sulfanylmethoxy)phenoxy]methanethiol?
The IUPAC name of [3,5-bis(sulfanylmethoxy)phenoxy]methanethiol (CID 22937550) is [3,5-bis(sulfanylmethoxy)phenoxy]methanethiol.
What is the SMILES notation for [3,5-bis(sulfanylmethoxy)phenoxy]methanethiol?
The canonical SMILES for [3,5-bis(sulfanylmethoxy)phenoxy]methanethiol is SCOc1cc(OCS)cc(OCS)c1.
What is the InChIKey of [3,5-bis(sulfanylmethoxy)phenoxy]methanethiol?
The InChIKey is CYVANFZTHHKUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S3/c13-4-10-7-1-8(11-5-14)3-9(2-7)12-6-15/h1-3,13-15H,4-6H2.
What are the key properties of [3,5-bis(sulfanylmethoxy)phenoxy]methanethiol?
[3,5-bis(sulfanylmethoxy)phenoxy]methanethiol has a molecular weight of 264.39 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(sulfanylmethoxy)phenoxy]methanethiol is sourced from PubChem (CID 22937550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).