(2S,4R)-2-methoxy-4-[(Z)-prop-1-enyl]thiane

C9H16OS — CID 153213014

IUPAC(2S,4R)-2-methoxy-4-[(Z)-prop-1-enyl]thiane
SMILESC/C=C\[C@@H]1CCS[C@H](OC)C1
InChIInChI=1S/C9H16OS/c1-3-4-8-5-6-11-9(7-8)10-2/h3-4,8-9H,5-7H2,1-2H3/b4-3-/t8-,9+/m1/s1
InChIKeyWMEAESQDELXRKI-NESOUNQCSA-N
MW172.29 g/mol
LogP2.68
Rot. Bonds2

About (2S,4R)-2-methoxy-4-[(Z)-prop-1-enyl]thiane

(2S,4R)-2-methoxy-4-[(Z)-prop-1-enyl]thiane (PubChem CID 153213014) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is (2S,4R)-2-methoxy-4-[(Z)-prop-1-enyl]thiane.

Molecular Properties

Compound Name(2S,4R)-2-methoxy-4-[(Z)-prop-1-enyl]thiane
PubChem CID153213014
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name(2S,4R)-2-methoxy-4-[(Z)-prop-1-enyl]thiane
SMILESC/C=C\[C@@H]1CCS[C@H](OC)C1
InChIInChI=1S/C9H16OS/c1-3-4-8-5-6-11-9(7-8)10-2/h3-4,8-9H,5-7H2,1-2H3/b4-3-/t8-,9+/m1/s1
InChIKeyWMEAESQDELXRKI-NESOUNQCSA-N
XLogP2.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(E,2R,3R,4S)-3-methoxy-4-methyloct-6-en-2-yl]-1,3-dithiane
CID 10967726
2-(4-Methylhex-5-enylsulfanyl)oxane
CID 68830513
5-(2-ethoxyethyl)-5-methyl-2-propan-2-yl-2H-thiophene
CID 123140848
2-(2-ethoxyethyl)-2-methyl-5-propan-2-yl-3H-thiophene
CID 123185657
7-(1-Butylsulfanylethoxy)-5,6-dimethylhept-3-ene
CID 145634551
(6Z)-2,9,10-trimethyl-5,8,9,10-tetrahydro-4H-1,3-oxathiecine
CID 170357794
(7Z)-10,11-dimethyl-2-propan-2-yl-1-oxa-3-thiacycloundec-7-ene
CID 170357846
2-[(E,2R,3R,4S)-3-methoxy-2,4-dimethyloct-6-enyl]-1,3-dithiane
CID 100978301
4-[(2Z,4E,6Z)-5-methylsulfanylocta-2,4,6-trien-3-yl]oxane
CID 143517627

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-methoxy-4-[(Z)-prop-1-enyl]thiane?
The IUPAC name of (2S,4R)-2-methoxy-4-[(Z)-prop-1-enyl]thiane (CID 153213014) is (2S,4R)-2-methoxy-4-[(Z)-prop-1-enyl]thiane.
What is the SMILES notation for (2S,4R)-2-methoxy-4-[(Z)-prop-1-enyl]thiane?
The canonical SMILES for (2S,4R)-2-methoxy-4-[(Z)-prop-1-enyl]thiane is C/C=C\[C@@H]1CCS[C@H](OC)C1.
What is the InChIKey of (2S,4R)-2-methoxy-4-[(Z)-prop-1-enyl]thiane?
The InChIKey is WMEAESQDELXRKI-NESOUNQCSA-N. The full InChI is InChI=1S/C9H16OS/c1-3-4-8-5-6-11-9(7-8)10-2/h3-4,8-9H,5-7H2,1-2H3/b4-3-/t8-,9+/m1/s1.
What are the key properties of (2S,4R)-2-methoxy-4-[(Z)-prop-1-enyl]thiane?
(2S,4R)-2-methoxy-4-[(Z)-prop-1-enyl]thiane has a molecular weight of 172.29 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-methoxy-4-[(Z)-prop-1-enyl]thiane is sourced from PubChem (CID 153213014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).