2-(disulfanyl)-3-methylhept-6-ynal

C8H12OS2 — CID 173102067

IUPAC2-(disulfanyl)-3-methylhept-6-ynal
SMILESC#CCCC(C)C(C=O)SS
InChIInChI=1S/C8H12OS2/c1-3-4-5-7(2)8(6-9)11-10/h1,6-8,10H,4-5H2,2H3
InChIKeyDWESIFCVOVQVBP-UHFFFAOYSA-N
MW188.32 g/mol
LogP2.18
Rot. Bonds5

About 2-(disulfanyl)-3-methylhept-6-ynal

2-(disulfanyl)-3-methylhept-6-ynal (PubChem CID 173102067) has the molecular formula C8H12OS2 and a molecular weight of 188.32 g/mol. Its IUPAC name is 2-(disulfanyl)-3-methylhept-6-ynal.

Molecular Properties

Compound Name2-(disulfanyl)-3-methylhept-6-ynal
PubChem CID173102067
Molecular FormulaC8H12OS2
Molecular Weight188.32 g/mol
Exact Mass188.03
IUPAC Name2-(disulfanyl)-3-methylhept-6-ynal
SMILESC#CCCC(C)C(C=O)SS
InChIInChI=1S/C8H12OS2/c1-3-4-5-7(2)8(6-9)11-10/h1,6-8,10H,4-5H2,2H3
InChIKeyDWESIFCVOVQVBP-UHFFFAOYSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.32
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-methylhex-5-ynal
CID 58067912
2-methylpent-4-ynal
CID 22901278
4-methylhept-6-ynal
CID 130035295
hex-5-yne-2-sulfonamide
CID 141106722
bis(hex-5-yn-2-yl) carbonate
CID 89437544
oct-7-yn-4-amine
CID 63656082
3-(2-hydroxyethyl)hept-6-yn-2-one
CID 103343922
2-ethoxyoct-7-ynal
CID 86757620
2-methylsulfonylhept-6-yn-3-ol
CID 115799455
(2R)-2-formylhept-6-ynoic acid
CID 137349198
(E)-3-(pent-4-yn-2-ylamino)prop-2-enoic acid
CID 103266015
(2S,3R)-3-hydroxy-2-methyloct-7-ynoic acid
CID 11789635

Frequently Asked Questions

What is the IUPAC name of 2-(disulfanyl)-3-methylhept-6-ynal?
The IUPAC name of 2-(disulfanyl)-3-methylhept-6-ynal (CID 173102067) is 2-(disulfanyl)-3-methylhept-6-ynal.
What is the SMILES notation for 2-(disulfanyl)-3-methylhept-6-ynal?
The canonical SMILES for 2-(disulfanyl)-3-methylhept-6-ynal is C#CCCC(C)C(C=O)SS.
What is the InChIKey of 2-(disulfanyl)-3-methylhept-6-ynal?
The InChIKey is DWESIFCVOVQVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12OS2/c1-3-4-5-7(2)8(6-9)11-10/h1,6-8,10H,4-5H2,2H3.
What are the key properties of 2-(disulfanyl)-3-methylhept-6-ynal?
2-(disulfanyl)-3-methylhept-6-ynal has a molecular weight of 188.32 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(disulfanyl)-3-methylhept-6-ynal is sourced from PubChem (CID 173102067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).